1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine

C10H14FN3O2S — CID 171284439

IUPAC1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccc([C@H](CF)N2CCNCC2)s1
InChIInChI=1S/C10H14FN3O2S/c11-7-8(13-5-3-12-4-6-13)9-1-2-10(17-9)14(15)16/h1-2,8,12H,3-7H2/t8-/m0/s1
InChIKeyOBHDTKAIHUPMAL-QMMMGPOBSA-N
MW259.31 g/mol
LogP1.57
Rot. Bonds4

About 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine

1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine (PubChem CID 171284439) has the molecular formula C10H14FN3O2S and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
PubChem CID171284439
Molecular FormulaC10H14FN3O2S
Molecular Weight259.31 g/mol
Exact Mass259.08
IUPAC Name1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine
SMILESO=[N+]([O-])c1ccc([C@H](CF)N2CCNCC2)s1
InChIInChI=1S/C10H14FN3O2S/c11-7-8(13-5-3-12-4-6-13)9-1-2-10(17-9)14(15)16/h1-2,8,12H,3-7H2/t8-/m0/s1
InChIKeyOBHDTKAIHUPMAL-QMMMGPOBSA-N
XLogP1.57
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171284440
1-[(1R)-1-(5-nitrothiophen-2-yl)butyl]piperazine
CID 171297078
1-[(1S)-3-methyl-1-(5-nitrothiophen-2-yl)but-3-enyl]piperazine;dihydrochloride
CID 171284468
1-[(1S)-1-(5-chlorothiophen-2-yl)-2-fluoroethyl]piperazine
CID 131442620
1-[(1S)-2-fluoro-1-(5-methylthiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171275662
2-(1,4-diazepan-1-yl)-2-(5-nitrothiophen-2-yl)acetonitrile
CID 84757769
1-[(1S)-2-fluoro-1-(4-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290809
1-[(1R)-1-(4-chloro-3-nitrophenyl)-2-fluoroethyl]piperazine
CID 171278354
1-[(1R)-2-fluoro-1-(3-nitrophenyl)ethyl]piperazine
CID 171272406
3-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171278435
1-[(1R)-2-fluoro-1-thiophen-2-ylethyl]piperazine;dihydrochloride
CID 171294136
2-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171299205

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine?
The IUPAC name of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine (CID 171284439) is 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine?
The canonical SMILES for 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine is O=[N+]([O-])c1ccc([C@H](CF)N2CCNCC2)s1.
What is the InChIKey of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine?
The InChIKey is OBHDTKAIHUPMAL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H14FN3O2S/c11-7-8(13-5-3-12-4-6-13)9-1-2-10(17-9)14(15)16/h1-2,8,12H,3-7H2/t8-/m0/s1.
What are the key properties of 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine?
1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine has a molecular weight of 259.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-fluoro-1-(5-nitrothiophen-2-yl)ethyl]piperazine is sourced from PubChem (CID 171284439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).